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1310559-95-5 molecular structure
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5-fluoropyridin-2-yl trifluoromethanesulfonate

ChemBase ID: 292602
Molecular Formular: C6H3F4NO3S
Molecular Mass: 245.1515328
Monoisotopic Mass: 244.97697684
SMILES and InChIs

SMILES:
Fc1cnc(OS(=O)(=O)C(F)(F)F)cc1
Canonical SMILES:
Fc1ccc(nc1)OS(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C6H3F4NO3S/c7-4-1-2-5(11-3-4)14-15(12,13)6(8,9)10/h1-3H
InChIKey:
AGZLPEKIEDZQBF-UHFFFAOYSA-N

Cite this record

CBID:292602 http://www.chembase.cn/molecule-292602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoropyridin-2-yl trifluoromethanesulfonate
IUPAC Traditional name
5-fluoropyridin-2-yl trifluoromethanesulfonate
Synonyms
5-Fluoropyridin-2-yl trifluoromethanesulfonate
CAS Number
1310559-95-5
PubChem SID
180678133
PubChem CID
70701023

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241451 Please log in.
Data Source Data ID
PubChem 70701023 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.703443  LogD (pH = 7.4) 2.7034433 
Log P 2.7034433  Molar Refractivity 39.6148 cm3
Polarizability 15.895481 Å3 Polar Surface Area 56.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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